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Tb3Nd7Tm2

Alexandria ALEX

Alex-ID: agm005609618 · Space group: P2/m (#10)

Basic Information

Formula
Tb3Nd7Tm2
Alex-ID
agm005609618
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
404.73
ų
Cell a
3.5690
Å
Cell b
6.4682
Å
Cell c
18.1409
Å
α angle
75.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd7Tm2
Tb
3.00 · 25.0%
Nd
7.00 · 58.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
0.0771
eV/atom
Corrected total energy
-55.3219
eV
Raw total energy
-55.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
17.4864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Tb5Nd3 Nd TbTm5

Computed at

2023-06-13 13:54:30.825643

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609618).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005609618
data_agm005609618
_cell_length_a     3.56900
_cell_length_b     6.46817
_cell_length_c     18.14090
_cell_angle_alpha  75.11865
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       404.73411
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.11498 0.33991 1.00000
  Tb3 Tb 1.00000 0.88502 0.66009 1.00000
  Nd1 Nd 0.50000 0.23656 0.50637 1.00000
  Nd2 Nd 0.50000 0.76344 0.49363 1.00000
  Nd3 Nd 1.00000 0.55565 0.16849 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.44435 0.83151 1.00000
  Nd6 Nd 0.50000 0.94878 0.82821 1.00000
  Nd7 Nd 0.50000 0.05122 0.17179 1.00000
  Tm1 Tm 0.50000 0.61004 0.33001 1.00000
  Tm2 Tm 0.50000 0.38996 0.66999 1.00000
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